trans-(1R,2R)-2-[(S)-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide

C27H29F4N5O3 — CID 164610200

IUPACtrans-(1R,2R)-2-[(S)-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
SMILESCC[C@]1(C)CC(=O)N([C@H](c2cncc(F)c2)[C@@H]2C[C@H]2C(=O)N[C@H]2C[C@H](C(F)(F)F)Oc3ccccc32)C(N)=N1
InChIInChI=1S/C27H29F4N5O3/c1-3-26(2)11-22(37)36(25(32)35-26)23(14-8-15(28)13-33-12-14)17-9-18(17)24(38)34-19-10-21(27(29,30)31)39-20-7-5-4-6-16(19)20/h4-8,12-13,17-19,21,23H,3,9-11H2,1-2H3,(H2,32,35)(H,34,38)/t17-,18-,19+,21-,23-,26-/m1/s1
InChIKeyBXGYQMXJVCKOBL-CWYSTUGISA-N
MW547.55 g/mol
LogP4.18
Rot. Bonds6

About trans-(1R,2R)-2-[(S)-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-[(S)-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide (PubChem CID 164610200) has the molecular formula C27H29F4N5O3 and a molecular weight of 547.55 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(S)-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(S)-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
PubChem CID164610200
Molecular FormulaC27H29F4N5O3
Molecular Weight547.55 g/mol
Exact Mass547.22
IUPAC Nametrans-(1R,2R)-2-[(S)-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
SMILESCC[C@]1(C)CC(=O)N([C@H](c2cncc(F)c2)[C@@H]2C[C@H]2C(=O)N[C@H]2C[C@H](C(F)(F)F)Oc3ccccc32)C(N)=N1
InChIInChI=1S/C27H29F4N5O3/c1-3-26(2)11-22(37)36(25(32)35-26)23(14-8-15(28)13-33-12-14)17-9-18(17)24(38)34-19-10-21(27(29,30)31)39-20-7-5-4-6-16(19)20/h4-8,12-13,17-19,21,23H,3,9-11H2,1-2H3,(H2,32,35)(H,34,38)/t17-,18-,19+,21-,23-,26-/m1/s1
InChIKeyBXGYQMXJVCKOBL-CWYSTUGISA-N
XLogP4.18
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-2-[(S)-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(S)-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[(S)-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide (CID 164610200) is trans-(1R,2R)-2-[(S)-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[(S)-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[(S)-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide is CC[C@]1(C)CC(=O)N([C@H](c2cncc(F)c2)[C@@H]2C[C@H]2C(=O)N[C@H]2C[C@H](C(F)(F)F)Oc3ccccc32)C(N)=N1.
What is the InChIKey of trans-(1R,2R)-2-[(S)-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?
The InChIKey is BXGYQMXJVCKOBL-CWYSTUGISA-N. The full InChI is InChI=1S/C27H29F4N5O3/c1-3-26(2)11-22(37)36(25(32)35-26)23(14-8-15(28)13-33-12-14)17-9-18(17)24(38)34-19-10-21(27(29,30)31)39-20-7-5-4-6-16(19)20/h4-8,12-13,17-19,21,23H,3,9-11H2,1-2H3,(H2,32,35)(H,34,38)/t17-,18-,19+,21-,23-,26-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(S)-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-[(S)-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide has a molecular weight of 547.55 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(S)-[(4R)-2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl]-(5-fluoro-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 164610200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).